5-(2,4-Difluorophenyl)pyrimidine

ID: ALA3818866

Cas Number: 914349-43-2

PubChem CID: 45036842

Max Phase: Preclinical

Molecular Formula: C10H6F2N2

Molecular Weight: 192.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2cncnc2)c(F)c1

Standard InChI:  InChI=1S/C10H6F2N2/c11-8-1-2-9(10(12)3-8)7-4-13-6-14-5-7/h1-6H

Standard InChI Key:  ZFNNLNRSABLHKC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    0.4475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2328   -3.6062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
 12 13  1  0
 10 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3818866

   5-(2,4-Difluorophenyl)pyrimidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 192.17

Molecular Weight (Monoisotopic): 192.0499

AlogP: 2.42

#Rotatable Bonds: 1

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.08

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: -1.57

References

1. Verbitskiy EV, Baskakova SA, Kravchenko MA, Skornyakov SN, Rusinov GL, Chupakhin ON, Charushin VN..  (2016)  Synthesis and evaluation of antitubercular activity of fluorinated 5-aryl-4-(hetero)aryl substituted pyrimidines.,  24  (16): [PMID:27338658] [10.1016/j.bmc.2016.06.020]

Source

Source(1):

• Scientific Literature